N4-(1H-imidazol-2-ylmethyl)-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 738423
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: c1(nc(nc(c1CC=C)C)N)N(Cc1ncc[nH]1)C
• Canonical SMILES: C=CCc1c(C)nc(nc1N(Cc1ncc[nH]1)C)N
• InChI: InChI=1S/C13H18N6/c1-4-5-10-9(2)17-13(14)18-12(10)19(3)8-11-15-6-7-16-11/h4,6-7H,1,5,8H2,2-3H3,(H,15,16)(H2,14,17,18)
• InChIKey: VEVVKDKXDVHTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1H-imidazol-2-ylmethyl)-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-(1H-imidazol-2-ylmethyl)-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• 别名: 5-allyl-N~4~-(1H-imidazol-2-ylmethyl)-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.608419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88524723
• LogD (pH = 7.4): 0.9433405
• Log P: 1.5112073
• 摩尔折射率: 77.884 cm^3
• 极化性: 27.949194 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.34
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5